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Ensure regressionfiles.yaml is sorted by filename #194

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I need to migrate this repo from using the pre-commit.ci service to the GHA so jq can be installed. Or I could rewrite the script in pure Python...

@berquist berquist marked this pull request as ready for review October 16, 2024 23:17
@berquist berquist force-pushed the ensure-sorted-regressionfiles-yaml branch 2 times, most recently from c7dd886 to 9901920 Compare October 16, 2024 23:41
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Victory! https://github.com/berquist/cclib-data/actions/runs/11387492883/job/31682231057 below. If you want to run pre-commit locally, you'll need to `python -m pip install 'ruamel.yaml' or similar. I don't think there's a way to tell pre-commit to install a Python dependency in a venv for a shell-based hook.

[INFO] Initializing environment for https://github.com/pre-commit/pre-commit-hooks.
[INFO] Initializing environment for https://github.com/Mateusz-Grzelinski/actionlint-py.
[INFO] Installing environment for https://github.com/pre-commit/pre-commit-hooks.
[INFO] Once installed this environment will be reused.
[INFO] This may take a few minutes...
[INFO] Installing environment for https://github.com/Mateusz-Grzelinski/actionlint-py.
[INFO] Once installed this environment will be reused.
[INFO] This may take a few minutes...
Check hooks apply to the repository......................................Passed
Check for useless excludes...............................................Passed
check yaml...............................................................Passed
Sort regressionfiles.yaml................................................Failed
- hook id: sort-regressionfiles-yaml
- exit code: 1
- files were modified by this hook

difference found:
--- regressionfiles_nocomments.yaml	2024-10-17 14:53:20.185879852 +0000
+++ regressionfiles_sorted.yaml	2024-10-17 14:53:20.277880356 +0000
@@ -495,9 +495,10 @@
   - loc_entry: Gaussian/Gaussian09/water_gaussian.inp.log
   - loc_entry: Gaussian/Gaussian16/Benzene_anion.log
   - loc_entry: Gaussian/Gaussian16/C01_CC.log
-  - loc_entry: Gaussian/Gaussian16/co_pbe1pbe_631ppGss.log
   - loc_entry: Gaussian/Gaussian16/Ethane.mp5.log
   - loc_entry: Gaussian/Gaussian16/H3_natcharge.log
+  - loc_entry: Gaussian/Gaussian16/Pyridine_opt-eomccsd.log
+  - loc_entry: Gaussian/Gaussian16/co_pbe1pbe_631ppGss.log
   - loc_entry: Gaussian/Gaussian16/issue1153.log
   - loc_entry: Gaussian/Gaussian16/issue851.log
   - loc_entry: Gaussian/Gaussian16/issue962.log
@@ -505,7 +506,6 @@
   - loc_entry: Gaussian/Gaussian16/naturalspinorbitals_parsing.log
   - loc_entry: Gaussian/Gaussian16/output.txt.issue754.log
   - loc_entry: Gaussian/Gaussian16/water.log
-  - loc_entry: Gaussian/Gaussian16/Pyridine_opt-eomccsd.log
   - loc_entry: Gaussian/Gaussian98/C_bigmult.log
   - loc_entry: Gaussian/Gaussian98/NIST_CCCBDB_1himidaz_m21b0.out
   - loc_entry: Gaussian/Gaussian98/NIST_CCCBDB_1himidaz_m23b6.out
@@ -730,17 +730,17 @@
   - loc_entry: ORCA/ORCA4.1/single_atom_freq.out
   - loc_entry: ORCA/ORCA4.2/947.out
   - loc_entry: ORCA/ORCA4.2/MP2-gradient.out
+  - loc_entry: ORCA/ORCA4.2/a_DLPNO.txt
   - loc_entry: ORCA/ORCA4.2/casscf.out
   - loc_entry: ORCA/ORCA4.2/cope.out
   - loc_entry: ORCA/ORCA4.2/ligando-30-SRM1-S_ZINDO.out
   - loc_entry: ORCA/ORCA4.2/long-input.out
   - loc_entry: ORCA/ORCA4.2/longer-input.out
   - loc_entry: ORCA/ORCA4.2/water_dlpno_ccsd.out
-  - loc_entry: ORCA/ORCA4.2/a_DLPNO.txt
   - loc_entry: ORCA/ORCA5.0/ADBNA_Me_Mes_MesCz.log
+  - loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log
   - loc_entry: ORCA/ORCA5.0/dvb_soc.log
   - loc_entry: ORCA/ORCA5.0/steom_orbs.log
-  - loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log
   - loc_entry: Psi3/Psi3.4/dvb_sp_hf.out
     tests:
       - Psi3SPTest
patching file regressionfiles.yaml
Hunk #1 succeeded at 509 (offset 14 lines).
Hunk #2 succeeded at 520 (offset 14 lines).
Hunk #3 succeeded at 750 (offset 20 lines).
patch applied cleanly

actionlint...............................................................Passed
pre-commit hook(s) made changes.
If you are seeing this message in CI, reproduce locally with: `pre-commit run --all-files`.
To run `pre-commit` as part of git workflow, use `pre-commit install`.
All changes made by hooks:
diff --git a/regressionfiles.yaml b/regressionfiles.yaml
index f4b08c3..82ac913 100644
--- a/regressionfiles.yaml
+++ b/regressionfiles.yaml
@@ -509,9 +509,10 @@ regressions:
   - loc_entry: Gaussian/Gaussian09/water_gaussian.inp.log
   - loc_entry: Gaussian/Gaussian16/Benzene_anion.log
   - loc_entry: Gaussian/Gaussian16/C01_CC.log
-  - loc_entry: Gaussian/Gaussian16/co_pbe1pbe_631ppGss.log
   - loc_entry: Gaussian/Gaussian16/Ethane.mp5.log
   - loc_entry: Gaussian/Gaussian16/H3_natcharge.log
+  - loc_entry: Gaussian/Gaussian16/Pyridine_opt-eomccsd.log
+  - loc_entry: Gaussian/Gaussian16/co_pbe1pbe_631ppGss.log
   - loc_entry: Gaussian/Gaussian16/issue1153.log
   - loc_entry: Gaussian/Gaussian16/issue851.log
   - loc_entry: Gaussian/Gaussian16/issue962.log
@@ -519,7 +520,6 @@ regressions:
   - loc_entry: Gaussian/Gaussian16/naturalspinorbitals_parsing.log
   - loc_entry: Gaussian/Gaussian16/output.txt.issue754.log
   - loc_entry: Gaussian/Gaussian16/water.log
-  - loc_entry: Gaussian/Gaussian16/Pyridine_opt-eomccsd.log
   - loc_entry: Gaussian/Gaussian98/C_bigmult.log
   - loc_entry: Gaussian/Gaussian98/NIST_CCCBDB_1himidaz_m21b0.out
   - loc_entry: Gaussian/Gaussian98/NIST_CCCBDB_1himidaz_m23b6.out
@@ -750,17 +750,17 @@ regressions:
   - loc_entry: ORCA/ORCA4.1/single_atom_freq.out
   - loc_entry: ORCA/ORCA4.2/947.out
   - loc_entry: ORCA/ORCA4.2/MP2-gradient.out
+  - loc_entry: ORCA/ORCA4.2/a_DLPNO.txt
   - loc_entry: ORCA/ORCA4.2/casscf.out
   - loc_entry: ORCA/ORCA4.2/cope.out
   - loc_entry: ORCA/ORCA4.2/ligando-30-SRM1-S_ZINDO.out
   - loc_entry: ORCA/ORCA4.2/long-input.out
   - loc_entry: ORCA/ORCA4.2/longer-input.out
   - loc_entry: ORCA/ORCA4.2/water_dlpno_ccsd.out
-  - loc_entry: ORCA/ORCA4.2/a_DLPNO.txt
   - loc_entry: ORCA/ORCA5.0/ADBNA_Me_Mes_MesCz.log
+  - loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log
   - loc_entry: ORCA/ORCA5.0/dvb_soc.log
   - loc_entry: ORCA/ORCA5.0/steom_orbs.log
-  - loc_entry: ORCA/ORCA5.0/Benzene_opt_etsyms.log
   - loc_entry: Psi3/Psi3.4/dvb_sp_hf.out
     tests:
       - Psi3SPTest
##[error]Process completed with exit code 1.

@berquist berquist requested a review from shivupa October 17, 2024 15:59
@berquist berquist force-pushed the ensure-sorted-regressionfiles-yaml branch from 5a87c9d to 28831b8 Compare October 20, 2024 20:51
shivupa
shivupa reviewed Oct 21, 2024
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.github/workflows/ci.yml
runs-on: ubuntu-latest
steps:
- name: Success
run: "true"
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not sure I understand why this needs to be here? Isnt this doing nothing?

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Can you give me a little more context? This PR gets sorting working with pre-commit.ci and adds the framework for the switch to gha? If so LGTM, if not then I need a little more context

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This PR runs both pre-commit.ci (without sorting) and the "old" way of regular GHA (with sorting). The advantage to pre-commit.ci is the bot PRs that update the hook versions, but I'm eventually going to switch to Renovate, which does that and replaces Dependabot.

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@berquist berquist Oct 21, 2024 •
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not sure I understand why this needs to be here? Isnt this doing nothing?

It technically does nothing and just marks the final status of the workflow. See https://github.com/cclib/cclib/blob/110292d71d4a88b3e1c2ec37c5fc95d4abf5b4b7/.github/workflows/ci.yml#L24. It can be removed.

@berquist berquist force-pushed the ensure-sorted-regressionfiles-yaml branch from 28831b8 to e84770b Compare November 1, 2024 00:22
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@amandadumi amandadumi Awaiting requested review from amandadumi

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